REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lj2_1_B DATA FIRST_RESID 206 DATA SEQUENCE MHSLQNVIPQ QQAHIAELQV YNNKLERDLQ NKIGSLTSSI EWYLRSMELD DATA SEQUENCE PEIKADIEQQ INSIDAINPL HAFDDLESVI RNLISDYDKL FLMFKGLIQR DATA SEQUENCE SNYQYSFGSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 206 M HA 0.000 nan 4.480 nan 0.000 0.227 206 M C 0.000 176.479 176.300 0.299 0.000 1.140 206 M CA 0.000 55.403 55.300 0.172 0.000 0.988 206 M CB 0.000 32.648 32.600 0.081 0.000 1.302 207 H N -1.231 117.840 119.070 0.001 0.000 3.400 207 H HA 0.263 4.816 4.556 -0.004 0.000 0.251 207 H C -0.032 175.298 175.328 0.003 0.000 1.040 207 H CA -0.177 55.873 56.048 0.002 0.000 1.175 207 H CB 1.126 30.889 29.762 0.001 0.000 1.487 207 H HN 0.551 nan 8.280 nan 0.000 0.505 208 S N 2.162 117.934 115.700 0.120 0.000 2.537 208 S HA -0.008 4.459 4.470 -0.004 0.000 0.286 208 S C 1.692 176.315 174.600 0.038 0.000 1.299 208 S CA -0.237 58.001 58.200 0.064 0.000 1.067 208 S CB 0.686 63.913 63.200 0.045 0.000 0.864 208 S HN 0.253 nan 8.310 nan 0.000 0.494 209 L N 3.045 124.284 121.223 0.026 0.000 2.079 209 L HA -0.224 4.114 4.340 -0.004 0.000 0.210 209 L C 2.414 179.292 176.870 0.013 0.000 1.081 209 L CA 1.312 56.160 54.840 0.013 0.000 0.752 209 L CB -0.519 41.545 42.059 0.009 0.000 0.896 209 L HN 0.604 nan 8.230 nan 0.000 0.433 210 Q N -0.170 119.640 119.800 0.016 0.000 2.226 210 Q HA -0.141 4.196 4.340 -0.004 0.000 0.204 210 Q C 1.878 177.887 176.000 0.015 0.000 0.975 210 Q CA 1.283 57.094 55.803 0.014 0.000 0.866 210 Q CB -0.082 28.664 28.738 0.013 0.000 0.915 210 Q HN 0.502 nan 8.270 nan 0.000 0.440 211 N N -1.443 117.268 118.700 0.020 0.000 2.482 211 N HA 0.008 4.746 4.740 -0.004 0.000 0.179 211 N C 1.622 177.144 175.510 0.020 0.000 1.039 211 N CA 0.679 53.741 53.050 0.020 0.000 0.884 211 N CB 0.158 38.660 38.487 0.026 0.000 1.113 211 N HN 0.048 nan 8.380 nan 0.000 0.440 212 V N 2.332 122.258 119.914 0.019 0.000 2.307 212 V HA -0.137 3.980 4.120 -0.004 0.000 0.245 212 V C 2.365 178.467 176.094 0.013 0.000 1.045 212 V CA 1.172 63.480 62.300 0.013 0.000 1.024 212 V CB -0.445 31.376 31.823 -0.004 0.000 0.651 212 V HN 0.144 nan 8.190 nan 0.000 0.449 213 I N 0.861 121.436 120.570 0.010 0.000 2.091 213 I HA -0.187 3.981 4.170 -0.004 0.000 0.239 213 I C 0.237 176.363 176.117 0.016 0.000 1.061 213 I CA 2.081 63.387 61.300 0.010 0.000 1.317 213 I CB -1.568 36.435 38.000 0.006 0.000 1.031 213 I HN 0.361 nan 8.210 nan 0.000 0.401 214 P HA -0.230 nan 4.420 nan 0.000 0.217 214 P C 1.492 178.808 177.300 0.026 0.000 1.150 214 P CA 1.565 64.676 63.100 0.018 0.000 0.832 214 P CB -0.280 31.429 31.700 0.015 0.000 0.787 215 Q N 0.587 120.403 119.800 0.026 0.000 2.084 215 Q HA -0.196 4.141 4.340 -0.004 0.000 0.202 215 Q C 2.253 178.289 176.000 0.061 0.000 0.978 215 Q CA 1.726 57.548 55.803 0.032 0.000 0.844 215 Q CB -0.372 28.379 28.738 0.022 0.000 0.898 215 Q HN 0.366 nan 8.270 nan 0.000 0.426 216 Q N -0.004 119.833 119.800 0.062 0.000 2.167 216 Q HA -0.183 4.155 4.340 -0.004 0.000 0.202 216 Q C 2.119 178.162 176.000 0.073 0.000 0.970 216 Q CA 1.272 57.129 55.803 0.089 0.000 0.855 216 Q CB -0.088 28.679 28.738 0.048 0.000 0.911 216 Q HN 0.486 nan 8.270 nan 0.000 0.438 217 Q N 0.464 120.290 119.800 0.044 0.000 2.084 217 Q HA -0.179 4.158 4.340 -0.004 0.000 0.202 217 Q C 1.990 178.018 176.000 0.046 0.000 0.978 217 Q CA 1.417 57.239 55.803 0.030 0.000 0.844 217 Q CB -0.100 28.651 28.738 0.021 0.000 0.898 217 Q HN 0.370 nan 8.270 nan 0.000 0.426 218 A N 0.092 122.948 122.820 0.060 0.000 1.930 218 A HA -0.226 4.091 4.320 -0.004 0.000 0.217 218 A C 1.878 179.530 177.584 0.113 0.000 1.175 218 A CA 1.693 53.768 52.037 0.064 0.000 0.627 218 A CB -0.882 18.146 19.000 0.047 0.000 0.815 218 A HN 0.595 nan 8.150 nan 0.000 0.443 219 H N 0.210 119.279 119.070 -0.002 0.000 2.357 219 H HA 0.017 4.570 4.556 -0.004 0.000 0.301 219 H C 1.732 177.060 175.328 -0.000 0.000 1.082 219 H CA 1.703 57.747 56.048 -0.006 0.000 1.342 219 H CB -0.363 29.392 29.762 -0.011 0.000 1.389 219 H HN 0.431 nan 8.280 nan 0.000 0.511 220 I N 0.107 120.675 120.570 -0.004 0.000 2.226 220 I HA -0.246 3.922 4.170 -0.004 0.000 0.245 220 I C 2.630 178.743 176.117 -0.006 0.000 1.100 220 I CA 1.095 62.348 61.300 -0.078 0.000 1.374 220 I CB -0.469 37.497 38.000 -0.056 0.000 1.057 220 I HN 0.333 nan 8.210 nan 0.000 0.413 221 A N 0.110 122.948 122.820 0.029 0.000 2.019 221 A HA -0.204 4.113 4.320 -0.004 0.000 0.219 221 A C 2.150 179.768 177.584 0.058 0.000 1.164 221 A CA 1.524 53.583 52.037 0.036 0.000 0.644 221 A CB -0.461 18.560 19.000 0.036 0.000 0.805 221 A HN 0.467 nan 8.150 nan 0.000 0.449 222 E N -0.409 119.842 120.200 0.086 0.000 2.122 222 E HA -0.006 4.342 4.350 -0.004 0.000 0.190 222 E C 1.840 178.518 176.600 0.131 0.000 0.977 222 E CA 0.589 57.054 56.400 0.108 0.000 0.820 222 E CB -0.170 29.605 29.700 0.125 0.000 0.770 222 E HN 0.619 nan 8.360 nan 0.000 0.462 223 L N 1.038 122.323 121.223 0.104 0.000 2.093 223 L HA -0.218 4.119 4.340 -0.004 0.000 0.208 223 L C 2.493 179.445 176.870 0.138 0.000 1.085 223 L CA 1.185 56.093 54.840 0.113 0.000 0.755 223 L CB -0.325 41.735 42.059 0.002 0.000 0.904 223 L HN 0.151 nan 8.230 nan 0.000 0.435 224 Q N -0.629 119.216 119.800 0.076 0.000 2.046 224 Q HA -0.169 4.169 4.340 -0.004 0.000 0.200 224 Q C 2.373 178.411 176.000 0.064 0.000 0.975 224 Q CA 1.420 57.256 55.803 0.054 0.000 0.836 224 Q CB -0.290 28.465 28.738 0.028 0.000 0.896 224 Q HN 0.321 nan 8.270 nan 0.000 0.428 225 V N 0.459 120.420 119.914 0.078 0.000 2.392 225 V HA -0.277 3.841 4.120 -0.004 0.000 0.249 225 V C 1.948 178.101 176.094 0.099 0.000 1.059 225 V CA 1.830 64.174 62.300 0.072 0.000 1.051 225 V CB -0.659 31.209 31.823 0.077 0.000 0.658 225 V HN 0.369 nan 8.190 nan 0.000 0.455 226 Y N 1.564 121.873 120.300 0.015 0.000 2.109 226 Y HA -0.209 4.338 4.550 -0.005 0.000 0.285 226 Y C 2.603 178.508 175.900 0.009 0.000 1.131 226 Y CA 1.925 60.034 58.100 0.015 0.000 1.121 226 Y CB -0.576 37.898 38.460 0.024 0.000 0.987 226 Y HN 0.235 nan 8.280 nan 0.000 0.495 227 N N 0.732 119.424 118.700 -0.014 0.000 2.061 227 N HA -0.238 4.500 4.740 -0.004 0.000 0.193 227 N C 1.425 176.857 175.510 -0.129 0.000 1.030 227 N CA 1.681 54.666 53.050 -0.108 0.000 0.856 227 N CB -0.583 37.904 38.487 -0.001 0.000 1.023 227 N HN 0.507 nan 8.380 nan 0.000 0.424 228 N N 1.170 119.830 118.700 -0.068 0.000 2.166 228 N HA -0.148 4.590 4.740 -0.004 0.000 0.186 228 N C 1.712 177.171 175.510 -0.085 0.000 1.019 228 N CA 0.693 53.708 53.050 -0.059 0.000 0.856 228 N CB -0.206 38.266 38.487 -0.026 0.000 0.993 228 N HN 0.428 nan 8.380 nan 0.000 0.426 229 K N 1.241 121.576 120.400 -0.108 0.000 2.057 229 K HA -0.040 4.278 4.320 -0.004 0.000 0.207 229 K C 2.099 178.606 176.600 -0.155 0.000 1.049 229 K CA 0.716 56.935 56.287 -0.112 0.000 0.931 229 K CB -0.055 32.388 32.500 -0.096 0.000 0.714 229 K HN 0.071 nan 8.250 nan 0.000 0.440 230 L N 0.971 122.041 121.223 -0.255 0.000 2.012 230 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 230 L C 2.543 179.332 176.870 -0.134 0.000 1.073 230 L CA 1.254 55.957 54.840 -0.227 0.000 0.748 230 L CB -0.579 41.295 42.059 -0.307 0.000 0.891 230 L HN 0.250 nan 8.230 nan 0.000 0.431 231 E N 0.191 120.321 120.200 -0.118 0.000 2.038 231 E HA -0.263 4.085 4.350 -0.004 0.000 0.195 231 E C 2.203 178.759 176.600 -0.073 0.000 1.000 231 E CA 1.261 57.610 56.400 -0.084 0.000 0.803 231 E CB -0.322 29.335 29.700 -0.071 0.000 0.750 231 E HN 0.370 nan 8.360 nan 0.000 0.448 232 R N 0.867 121.327 120.500 -0.067 0.000 2.083 232 R HA -0.163 4.175 4.340 -0.004 0.000 0.237 232 R C 1.893 178.162 176.300 -0.052 0.000 1.137 232 R CA 1.930 57.998 56.100 -0.052 0.000 0.951 232 R CB -0.044 30.230 30.300 -0.044 0.000 0.851 232 R HN 0.056 nan 8.270 nan 0.000 0.434 233 D N 0.145 120.510 120.400 -0.059 0.000 2.144 233 D HA -0.153 4.485 4.640 -0.004 0.000 0.199 233 D C 1.883 178.150 176.300 -0.055 0.000 0.984 233 D CA 1.071 55.041 54.000 -0.051 0.000 0.834 233 D CB -0.055 40.713 40.800 -0.054 0.000 0.955 233 D HN 0.302 nan 8.370 nan 0.000 0.465 234 L N 0.331 121.514 121.223 -0.068 0.000 2.072 234 L HA -0.135 4.202 4.340 -0.004 0.000 0.205 234 L C 2.426 179.239 176.870 -0.094 0.000 1.079 234 L CA 0.924 55.714 54.840 -0.083 0.000 0.752 234 L CB -0.301 41.703 42.059 -0.091 0.000 0.906 234 L HN -0.014 nan 8.230 nan 0.000 0.436 235 Q N -0.544 119.209 119.800 -0.078 0.000 2.224 235 Q HA -0.175 4.163 4.340 -0.004 0.000 0.203 235 Q C 1.906 177.873 176.000 -0.055 0.000 0.970 235 Q CA 1.059 56.821 55.803 -0.069 0.000 0.865 235 Q CB -0.188 28.518 28.738 -0.054 0.000 0.922 235 Q HN 0.445 nan 8.270 nan 0.000 0.445 236 N N 0.822 119.494 118.700 -0.047 0.000 2.250 236 N HA -0.125 4.613 4.740 -0.004 0.000 0.181 236 N C 1.607 177.097 175.510 -0.034 0.000 1.017 236 N CA 0.793 53.824 53.050 -0.033 0.000 0.866 236 N CB 0.209 38.680 38.487 -0.027 0.000 0.985 236 N HN 0.017 nan 8.380 nan 0.000 0.429 237 K N 1.252 121.624 120.400 -0.046 0.000 2.148 237 K HA 0.020 4.338 4.320 -0.004 0.000 0.204 237 K C 2.041 178.607 176.600 -0.057 0.000 1.050 237 K CA 0.433 56.693 56.287 -0.046 0.000 0.942 237 K CB -0.166 32.303 32.500 -0.053 0.000 0.724 237 K HN 0.313 nan 8.250 nan 0.000 0.446 238 I N -0.375 120.147 120.570 -0.080 0.000 2.286 238 I HA -0.143 4.025 4.170 -0.004 0.000 0.245 238 I C 2.375 178.463 176.117 -0.048 0.000 1.104 238 I CA 1.093 62.341 61.300 -0.088 0.000 1.397 238 I CB -0.523 37.408 38.000 -0.116 0.000 1.072 238 I HN 0.164 nan 8.210 nan 0.000 0.417 239 G N 0.861 109.640 108.800 -0.035 0.000 2.421 239 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.216 239 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.216 239 G C 1.841 176.744 174.900 0.006 0.000 1.171 239 G CA 1.179 46.272 45.100 -0.013 0.000 0.775 239 G HN 0.492 nan 8.290 nan 0.000 0.543 240 S N 0.577 116.280 115.700 0.006 0.000 2.368 240 S HA -0.061 4.406 4.470 -0.004 0.000 0.224 240 S C 2.397 177.015 174.600 0.030 0.000 1.029 240 S CA 1.305 59.520 58.200 0.024 0.000 0.988 240 S CB -0.452 62.755 63.200 0.013 0.000 0.838 240 S HN 0.388 nan 8.310 nan 0.000 0.462 241 L N 1.457 122.684 121.223 0.006 0.000 2.012 241 L HA -0.116 4.222 4.340 -0.004 0.000 0.210 241 L C 2.464 179.342 176.870 0.015 0.000 1.073 241 L CA 2.158 57.000 54.840 0.003 0.000 0.748 241 L CB -1.237 40.810 42.059 -0.021 0.000 0.891 241 L HN 0.327 nan 8.230 nan 0.000 0.431 242 T N -0.369 114.187 114.554 0.004 0.000 2.652 242 T HA -0.179 4.169 4.350 -0.004 0.000 0.267 242 T C 1.984 176.694 174.700 0.017 0.000 1.039 242 T CA 1.830 63.931 62.100 0.001 0.000 1.153 242 T CB -0.315 68.545 68.868 -0.013 0.000 0.863 242 T HN 0.446 nan 8.240 nan 0.000 0.428 243 S N 1.061 116.791 115.700 0.050 0.000 2.368 243 S HA -0.113 4.355 4.470 -0.004 0.000 0.225 243 S C 2.376 177.099 174.600 0.205 0.000 1.030 243 S CA 1.176 59.442 58.200 0.109 0.000 0.999 243 S CB -0.523 62.794 63.200 0.196 0.000 0.844 243 S HN 0.495 nan 8.310 nan 0.000 0.459 244 S N 1.140 116.945 115.700 0.175 0.000 2.370 244 S HA -0.038 4.429 4.470 -0.004 0.000 0.226 244 S C 1.741 176.455 174.600 0.189 0.000 1.033 244 S CA 1.017 59.332 58.200 0.191 0.000 1.011 244 S CB -0.404 62.853 63.200 0.095 0.000 0.852 244 S HN 0.476 nan 8.310 nan 0.000 0.457 245 I N 0.893 121.532 120.570 0.115 0.000 2.353 245 I HA -0.089 4.079 4.170 -0.004 0.000 0.248 245 I C 2.535 178.717 176.117 0.109 0.000 1.119 245 I CA 1.096 62.469 61.300 0.121 0.000 1.417 245 I CB -0.335 37.701 38.000 0.060 0.000 1.078 245 I HN 0.342 nan 8.210 nan 0.000 0.421 246 E N 0.156 120.361 120.200 0.009 0.000 2.077 246 E HA -0.236 4.112 4.350 -0.004 0.000 0.193 246 E C 2.037 178.537 176.600 -0.168 0.000 0.989 246 E CA 1.598 57.914 56.400 -0.139 0.000 0.800 246 E CB -0.141 29.386 29.700 -0.289 0.000 0.746 246 E HN 0.494 nan 8.360 nan 0.000 0.452 247 W N -0.314 121.019 121.300 0.057 0.000 2.381 247 W HA -0.161 4.496 4.660 -0.004 0.000 0.301 247 W C 2.194 178.755 176.519 0.070 0.000 1.205 247 W CA 0.564 57.940 57.345 0.051 0.000 1.285 247 W CB -0.333 29.158 29.460 0.052 0.000 1.133 247 W HN 0.161 nan 8.180 nan 0.000 0.521 248 Y N 0.578 120.998 120.300 0.199 0.000 2.224 248 Y HA -0.252 4.296 4.550 -0.003 0.000 0.289 248 Y C 2.282 178.222 175.900 0.067 0.000 1.146 248 Y CA 1.642 59.811 58.100 0.115 0.000 1.182 248 Y CB -0.811 37.693 38.460 0.073 0.000 0.983 248 Y HN -0.067 nan 8.280 nan 0.000 0.524 249 L N 0.807 122.042 121.223 0.019 0.000 2.017 249 L HA -0.151 4.187 4.340 -0.004 0.000 0.208 249 L C 2.284 179.091 176.870 -0.105 0.000 1.073 249 L CA 1.767 56.560 54.840 -0.078 0.000 0.745 249 L CB -0.762 41.283 42.059 -0.025 0.000 0.894 249 L HN 0.082 nan 8.230 nan 0.000 0.432 250 R N -0.736 119.727 120.500 -0.062 0.000 2.159 250 R HA -0.143 4.194 4.340 -0.004 0.000 0.237 250 R C 2.451 178.735 176.300 -0.027 0.000 1.131 250 R CA 1.257 57.334 56.100 -0.038 0.000 0.982 250 R CB -0.560 29.740 30.300 -0.001 0.000 0.868 250 R HN 0.585 nan 8.270 nan 0.000 0.453 251 S N -0.360 115.302 115.700 -0.064 0.000 2.515 251 S HA 0.004 4.472 4.470 -0.004 0.000 0.231 251 S C 0.771 175.272 174.600 -0.165 0.000 0.987 251 S CA 0.224 58.362 58.200 -0.105 0.000 0.936 251 S CB 0.109 63.219 63.200 -0.150 0.000 0.766 251 S HN 0.002 nan 8.310 nan 0.000 0.528 252 M N 1.714 121.199 119.600 -0.191 0.000 2.197 252 M HA 0.366 4.844 4.480 -0.004 0.000 0.305 252 M C 1.037 177.290 176.300 -0.079 0.000 1.162 252 M CA -0.160 55.047 55.300 -0.155 0.000 1.099 252 M CB 0.234 32.743 32.600 -0.152 0.000 1.430 252 M HN 0.145 nan 8.290 nan 0.000 0.481 253 E N 0.752 120.919 120.200 -0.056 0.000 2.463 253 E HA 0.237 4.585 4.350 -0.004 0.000 0.193 253 E C 0.005 176.593 176.600 -0.020 0.000 1.041 253 E CA -0.094 56.288 56.400 -0.030 0.000 0.879 253 E CB -0.020 29.669 29.700 -0.019 0.000 0.997 253 E HN 0.525 nan 8.360 nan 0.000 0.478 254 L N 1.598 122.805 121.223 -0.026 0.000 2.482 254 L HA -0.024 4.314 4.340 -0.004 0.000 0.273 254 L C 0.695 177.558 176.870 -0.011 0.000 1.228 254 L CA 0.136 54.968 54.840 -0.014 0.000 0.827 254 L CB 0.235 42.285 42.059 -0.016 0.000 1.099 254 L HN -0.147 nan 8.230 nan 0.000 0.494 255 D N 1.762 122.160 120.400 -0.003 0.000 2.382 255 D HA 0.071 4.708 4.640 -0.004 0.000 0.240 255 D C -1.415 174.880 176.300 -0.009 0.000 1.146 255 D CA -1.307 52.691 54.000 -0.003 0.000 0.897 255 D CB 0.864 41.666 40.800 0.002 0.000 1.197 255 D HN 0.231 nan 8.370 nan 0.000 0.432 256 P HA -0.168 nan 4.420 nan 0.000 0.216 256 P C 0.777 178.068 177.300 -0.015 0.000 1.154 256 P CA 1.406 64.497 63.100 -0.015 0.000 0.865 256 P CB 0.303 31.996 31.700 -0.012 0.000 0.789 257 E N -0.890 119.305 120.200 -0.009 0.000 2.110 257 E HA -0.139 4.209 4.350 -0.004 0.000 0.193 257 E C 1.973 178.569 176.600 -0.006 0.000 0.988 257 E CA 0.955 57.351 56.400 -0.007 0.000 0.804 257 E CB -0.734 28.965 29.700 -0.002 0.000 0.745 257 E HN 0.267 nan 8.360 nan 0.000 0.458 258 I N 0.783 121.351 120.570 -0.003 0.000 2.202 258 I HA -0.271 3.896 4.170 -0.004 0.000 0.242 258 I C 2.103 178.216 176.117 -0.008 0.000 1.091 258 I CA 1.149 62.449 61.300 0.001 0.000 1.368 258 I CB -0.220 37.784 38.000 0.007 0.000 1.058 258 I HN 0.014 nan 8.210 nan 0.000 0.410 259 K N 1.021 121.410 120.400 -0.017 0.000 2.063 259 K HA -0.164 4.153 4.320 -0.004 0.000 0.208 259 K C 2.300 178.880 176.600 -0.034 0.000 1.048 259 K CA 1.567 57.836 56.287 -0.029 0.000 0.928 259 K CB -0.322 32.154 32.500 -0.040 0.000 0.713 259 K HN 0.317 nan 8.250 nan 0.000 0.442 260 A N 1.983 124.785 122.820 -0.030 0.000 1.908 260 A HA -0.258 4.059 4.320 -0.004 0.000 0.218 260 A C 2.040 179.608 177.584 -0.026 0.000 1.181 260 A CA 2.070 54.087 52.037 -0.032 0.000 0.627 260 A CB -0.617 18.368 19.000 -0.025 0.000 0.818 260 A HN 0.434 nan 8.150 nan 0.000 0.445 261 D N -0.161 120.229 120.400 -0.017 0.000 2.178 261 D HA -0.108 4.530 4.640 -0.004 0.000 0.202 261 D C 1.845 178.139 176.300 -0.011 0.000 0.974 261 D CA 1.286 55.280 54.000 -0.011 0.000 0.841 261 D CB -0.092 40.707 40.800 -0.003 0.000 0.953 261 D HN 0.526 nan 8.370 nan 0.000 0.478 262 I N 0.646 121.209 120.570 -0.013 0.000 2.333 262 I HA -0.125 4.043 4.170 -0.004 0.000 0.246 262 I C 2.606 178.710 176.117 -0.021 0.000 1.106 262 I CA 0.563 61.856 61.300 -0.011 0.000 1.411 262 I CB -0.293 37.703 38.000 -0.006 0.000 1.082 262 I HN 0.041 nan 8.210 nan 0.000 0.420 263 E N 0.935 121.113 120.200 -0.037 0.000 2.110 263 E HA -0.314 4.033 4.350 -0.004 0.000 0.193 263 E C 2.146 178.718 176.600 -0.047 0.000 0.988 263 E CA 1.270 57.637 56.400 -0.055 0.000 0.804 263 E CB 0.099 29.752 29.700 -0.079 0.000 0.745 263 E HN 0.306 nan 8.360 nan 0.000 0.458 264 Q N 0.802 120.580 119.800 -0.036 0.000 2.061 264 Q HA -0.215 4.123 4.340 -0.004 0.000 0.204 264 Q C 1.989 177.974 176.000 -0.024 0.000 0.984 264 Q CA 2.225 58.010 55.803 -0.030 0.000 0.846 264 Q CB -0.078 28.646 28.738 -0.023 0.000 0.902 264 Q HN 0.383 nan 8.270 nan 0.000 0.421 265 Q N -0.811 118.978 119.800 -0.018 0.000 2.224 265 Q HA -0.081 4.257 4.340 -0.004 0.000 0.203 265 Q C 1.785 177.777 176.000 -0.013 0.000 0.970 265 Q CA 0.868 56.664 55.803 -0.012 0.000 0.865 265 Q CB 0.063 28.798 28.738 -0.005 0.000 0.922 265 Q HN 0.390 nan 8.270 nan 0.000 0.445 266 I N 0.798 121.356 120.570 -0.019 0.000 2.333 266 I HA -0.170 3.997 4.170 -0.004 0.000 0.246 266 I C 1.955 178.055 176.117 -0.028 0.000 1.106 266 I CA 1.081 62.369 61.300 -0.021 0.000 1.411 266 I CB -0.900 37.086 38.000 -0.024 0.000 1.082 266 I HN 0.249 nan 8.210 nan 0.000 0.420 267 N N 0.444 119.122 118.700 -0.037 0.000 2.381 267 N HA -0.153 4.584 4.740 -0.004 0.000 0.182 267 N C 1.731 177.223 175.510 -0.029 0.000 1.025 267 N CA 1.016 54.042 53.050 -0.039 0.000 0.888 267 N CB 0.039 38.497 38.487 -0.049 0.000 0.965 267 N HN 0.038 nan 8.380 nan 0.000 0.438 268 S N -0.701 114.985 115.700 -0.023 0.000 2.593 268 S HA 0.253 4.721 4.470 -0.004 0.000 0.217 268 S C 0.406 174.998 174.600 -0.015 0.000 0.966 268 S CA -0.467 57.722 58.200 -0.018 0.000 0.914 268 S CB -0.331 62.859 63.200 -0.017 0.000 0.776 268 S HN 0.257 nan 8.310 nan 0.000 0.523 269 I N 2.588 123.149 120.570 -0.016 0.000 2.752 269 I HA -0.021 4.147 4.170 -0.004 0.000 0.289 269 I C 0.613 176.722 176.117 -0.014 0.000 1.197 269 I CA -0.027 61.264 61.300 -0.014 0.000 1.432 269 I CB 0.273 38.258 38.000 -0.025 0.000 1.359 269 I HN 0.177 nan 8.210 nan 0.000 0.571 270 D N 5.643 126.043 120.400 0.001 0.000 2.487 270 D HA 0.030 4.667 4.640 -0.004 0.000 0.243 270 D C 0.527 176.818 176.300 -0.015 0.000 1.154 270 D CA 0.224 54.232 54.000 0.013 0.000 0.876 270 D CB 1.258 42.101 40.800 0.071 0.000 1.161 270 D HN 0.675 nan 8.370 nan 0.000 0.478 271 A N 4.137 126.948 122.820 -0.016 0.000 2.267 271 A HA 0.111 4.429 4.320 -0.004 0.000 0.213 271 A C 1.886 179.450 177.584 -0.033 0.000 1.192 271 A CA 0.048 52.067 52.037 -0.031 0.000 0.851 271 A CB 0.155 19.141 19.000 -0.023 0.000 0.881 271 A HN 0.692 nan 8.150 nan 0.000 0.494 272 I N -1.168 119.390 120.570 -0.020 0.000 2.947 272 I HA 0.074 4.242 4.170 -0.004 0.000 0.263 272 I C 0.559 176.651 176.117 -0.041 0.000 1.130 272 I CA 0.081 61.366 61.300 -0.024 0.000 1.448 272 I CB 0.102 38.098 38.000 -0.006 0.000 1.222 272 I HN 0.186 nan 8.210 nan 0.000 0.453 273 N N 2.205 120.885 118.700 -0.034 0.000 2.439 273 N HA 0.169 4.907 4.740 -0.004 0.000 0.249 273 N C -2.072 173.366 175.510 -0.120 0.000 1.003 273 N CA -1.721 51.271 53.050 -0.097 0.000 0.942 273 N CB 1.878 40.272 38.487 -0.154 0.000 1.115 273 N HN -0.137 nan 8.380 nan 0.000 0.505 274 P HA -0.061 nan 4.420 nan 0.000 0.218 274 P C 1.476 178.700 177.300 -0.127 0.000 1.148 274 P CA 0.894 63.882 63.100 -0.187 0.000 0.822 274 P CB 0.473 32.087 31.700 -0.144 0.000 0.784 275 L N -1.744 119.441 121.223 -0.063 0.000 2.056 275 L HA -0.169 4.169 4.340 -0.004 0.000 0.207 275 L C 2.434 179.372 176.870 0.113 0.000 1.078 275 L CA 1.316 56.191 54.840 0.058 0.000 0.749 275 L CB -0.941 41.069 42.059 -0.083 0.000 0.901 275 L HN 0.134 nan 8.230 nan 0.000 0.433 276 H N -0.478 118.619 119.070 0.045 0.000 2.462 276 H HA 0.068 4.622 4.556 -0.004 0.000 0.292 276 H C 2.218 177.552 175.328 0.010 0.000 1.049 276 H CA 0.874 56.940 56.048 0.030 0.000 1.334 276 H CB -0.155 29.611 29.762 0.007 0.000 1.404 276 H HN 0.297 nan 8.280 nan 0.000 0.544 277 A N 0.409 123.260 122.820 0.052 0.000 1.898 277 A HA -0.107 4.211 4.320 -0.004 0.000 0.216 277 A C 2.217 179.782 177.584 -0.031 0.000 1.181 277 A CA 0.887 52.887 52.037 -0.062 0.000 0.620 277 A CB -1.049 17.815 19.000 -0.226 0.000 0.819 277 A HN 0.299 nan 8.150 nan 0.000 0.442 278 F N 0.261 120.229 119.950 0.030 0.000 2.171 278 F HA -0.176 4.351 4.527 0.000 0.000 0.300 278 F C 2.049 177.865 175.800 0.027 0.000 1.090 278 F CA 1.125 59.137 58.000 0.020 0.000 1.293 278 F CB 0.044 39.050 39.000 0.010 0.000 1.013 278 F HN 0.233 nan 8.300 nan 0.000 0.486 279 D N -0.187 120.354 120.400 0.236 0.000 2.194 279 D HA -0.120 4.518 4.640 -0.004 0.000 0.204 279 D C 1.576 177.934 176.300 0.097 0.000 0.964 279 D CA 0.899 54.986 54.000 0.145 0.000 0.846 279 D CB -0.347 40.530 40.800 0.129 0.000 0.962 279 D HN 0.259 nan 8.370 nan 0.000 0.490 280 D N 0.532 120.984 120.400 0.087 0.000 2.178 280 D HA -0.047 4.591 4.640 -0.004 0.000 0.202 280 D C 2.323 178.651 176.300 0.047 0.000 0.974 280 D CA 0.280 54.308 54.000 0.047 0.000 0.841 280 D CB -0.032 40.786 40.800 0.030 0.000 0.953 280 D HN 0.243 nan 8.370 nan 0.000 0.478 281 L N 0.607 121.871 121.223 0.069 0.000 2.072 281 L HA -0.084 4.254 4.340 -0.004 0.000 0.205 281 L C 2.468 179.378 176.870 0.068 0.000 1.079 281 L CA 0.838 55.719 54.840 0.068 0.000 0.752 281 L CB -0.270 41.852 42.059 0.103 0.000 0.906 281 L HN 0.009 nan 8.230 nan 0.000 0.436 282 E N -0.091 120.159 120.200 0.084 0.000 2.058 282 E HA -0.289 4.058 4.350 -0.004 0.000 0.194 282 E C 2.307 178.930 176.600 0.039 0.000 0.997 282 E CA 1.715 58.150 56.400 0.058 0.000 0.801 282 E CB 0.010 29.745 29.700 0.059 0.000 0.746 282 E HN 0.308 nan 8.360 nan 0.000 0.450 283 S N -0.540 115.182 115.700 0.037 0.000 2.399 283 S HA -0.108 4.360 4.470 -0.004 0.000 0.231 283 S C 2.011 176.624 174.600 0.022 0.000 1.022 283 S CA 1.146 59.361 58.200 0.026 0.000 0.983 283 S CB -0.112 63.101 63.200 0.021 0.000 0.803 283 S HN 0.209 nan 8.310 nan 0.000 0.480 284 V N 1.903 121.831 119.914 0.023 0.000 2.307 284 V HA -0.107 4.011 4.120 -0.004 0.000 0.245 284 V C 2.330 178.434 176.094 0.016 0.000 1.045 284 V CA 1.936 64.247 62.300 0.018 0.000 1.024 284 V CB -0.563 31.270 31.823 0.016 0.000 0.651 284 V HN 0.521 nan 8.190 nan 0.000 0.449 285 I N -0.388 120.192 120.570 0.018 0.000 2.163 285 I HA -0.290 3.878 4.170 -0.004 0.000 0.243 285 I C 2.753 178.878 176.117 0.013 0.000 1.085 285 I CA 1.709 63.014 61.300 0.010 0.000 1.347 285 I CB -0.456 37.550 38.000 0.010 0.000 1.044 285 I HN 0.237 nan 8.210 nan 0.000 0.408 286 R N 0.609 121.120 120.500 0.018 0.000 2.091 286 R HA -0.155 4.183 4.340 -0.004 0.000 0.238 286 R C 2.162 178.478 176.300 0.027 0.000 1.136 286 R CA 1.499 57.612 56.100 0.022 0.000 0.959 286 R CB -0.405 29.907 30.300 0.021 0.000 0.856 286 R HN 0.424 nan 8.270 nan 0.000 0.437 287 N N 0.398 119.113 118.700 0.025 0.000 2.142 287 N HA -0.121 4.616 4.740 -0.004 0.000 0.186 287 N C 1.663 177.196 175.510 0.038 0.000 1.023 287 N CA 1.028 54.096 53.050 0.029 0.000 0.852 287 N CB -0.083 38.418 38.487 0.022 0.000 0.998 287 N HN 0.049 nan 8.380 nan 0.000 0.424 288 L N 1.516 122.757 121.223 0.030 0.000 2.046 288 L HA -0.030 4.308 4.340 -0.004 0.000 0.208 288 L C 2.240 179.148 176.870 0.063 0.000 1.077 288 L CA 1.024 55.883 54.840 0.033 0.000 0.747 288 L CB -0.755 41.304 42.059 -0.001 0.000 0.896 288 L HN 0.143 nan 8.230 nan 0.000 0.432 289 I N -1.667 118.933 120.570 0.051 0.000 2.286 289 I HA -0.335 3.832 4.170 -0.004 0.000 0.248 289 I C 2.684 178.873 176.117 0.120 0.000 1.115 289 I CA 1.444 62.796 61.300 0.087 0.000 1.392 289 I CB -0.323 37.707 38.000 0.050 0.000 1.065 289 I HN 0.281 nan 8.210 nan 0.000 0.418 290 S N 0.657 116.407 115.700 0.084 0.000 2.356 290 S HA -0.212 4.256 4.470 -0.004 0.000 0.223 290 S C 1.706 176.363 174.600 0.094 0.000 1.032 290 S CA 1.813 60.059 58.200 0.078 0.000 1.005 290 S CB -0.237 62.996 63.200 0.054 0.000 0.867 290 S HN 0.360 nan 8.310 nan 0.000 0.449 291 D N -0.145 120.314 120.400 0.098 0.000 2.104 291 D HA -0.097 4.540 4.640 -0.004 0.000 0.194 291 D C 1.629 178.021 176.300 0.152 0.000 0.994 291 D CA 1.242 55.304 54.000 0.103 0.000 0.830 291 D CB -0.650 40.204 40.800 0.091 0.000 0.959 291 D HN 0.537 nan 8.370 nan 0.000 0.452 292 Y N 1.563 121.882 120.300 0.031 0.000 2.165 292 Y HA -0.231 4.316 4.550 -0.004 0.000 0.286 292 Y C 1.990 177.937 175.900 0.078 0.000 1.155 292 Y CA 1.893 60.014 58.100 0.035 0.000 1.164 292 Y CB -0.505 37.956 38.460 0.002 0.000 0.978 292 Y HN -0.047 nan 8.280 nan 0.000 0.513 293 D N -0.642 119.829 120.400 0.118 0.000 2.104 293 D HA -0.195 4.443 4.640 -0.004 0.000 0.194 293 D C 2.067 178.419 176.300 0.087 0.000 0.994 293 D CA 1.933 55.980 54.000 0.078 0.000 0.830 293 D CB -0.053 40.804 40.800 0.094 0.000 0.959 293 D HN 0.282 nan 8.370 nan 0.000 0.452 294 K N -0.451 119.992 120.400 0.073 0.000 2.009 294 K HA -0.160 4.157 4.320 -0.004 0.000 0.210 294 K C 2.159 178.785 176.600 0.044 0.000 1.049 294 K CA 1.016 57.337 56.287 0.056 0.000 0.929 294 K CB -0.389 32.141 32.500 0.049 0.000 0.714 294 K HN 0.188 nan 8.250 nan 0.000 0.440 295 L N 0.736 121.982 121.223 0.039 0.000 2.083 295 L HA -0.148 4.190 4.340 -0.004 0.000 0.209 295 L C 2.069 178.950 176.870 0.019 0.000 1.083 295 L CA 1.428 56.282 54.840 0.024 0.000 0.752 295 L CB -0.528 41.546 42.059 0.025 0.000 0.899 295 L HN 0.064 nan 8.230 nan 0.000 0.433 296 F N -0.288 119.544 119.950 -0.197 0.000 2.126 296 F HA -0.227 4.298 4.527 -0.003 0.000 0.299 296 F C 2.087 177.876 175.800 -0.018 0.000 1.096 296 F CA 1.782 59.664 58.000 -0.196 0.000 1.255 296 F CB -0.414 38.395 39.000 -0.317 0.000 0.997 296 F HN 0.050 nan 8.300 nan 0.000 0.479 297 L N -0.642 120.539 121.223 -0.071 0.000 2.042 297 L HA -0.295 4.043 4.340 -0.004 0.000 0.210 297 L C 2.583 179.374 176.870 -0.133 0.000 1.076 297 L CA 1.690 56.457 54.840 -0.122 0.000 0.749 297 L CB -0.753 41.298 42.059 -0.013 0.000 0.893 297 L HN 0.202 nan 8.230 nan 0.000 0.432 298 M N -1.242 118.320 119.600 -0.063 0.000 2.159 298 M HA -0.227 4.250 4.480 -0.004 0.000 0.263 298 M C 2.333 178.595 176.300 -0.064 0.000 1.063 298 M CA 1.758 57.030 55.300 -0.047 0.000 1.110 298 M CB -0.426 32.172 32.600 -0.004 0.000 1.374 298 M HN 0.179 nan 8.290 nan 0.000 0.411 299 F N 1.466 121.271 119.950 -0.242 0.000 2.095 299 F HA -0.223 4.301 4.527 -0.004 0.000 0.298 299 F C 2.153 177.753 175.800 -0.334 0.000 1.104 299 F CA 1.794 59.627 58.000 -0.279 0.000 1.232 299 F CB -0.248 38.535 39.000 -0.361 0.000 0.987 299 F HN -0.069 nan 8.300 nan 0.000 0.475 300 K N -0.073 120.028 120.400 -0.499 0.000 2.032 300 K HA -0.124 4.194 4.320 -0.004 0.000 0.209 300 K C 2.410 178.831 176.600 -0.298 0.000 1.048 300 K CA 1.386 57.386 56.287 -0.479 0.000 0.927 300 K CB -1.079 31.183 32.500 -0.397 0.000 0.712 300 K HN 0.452 nan 8.250 nan 0.000 0.441 301 G N 1.197 109.868 108.800 -0.215 0.000 2.440 301 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.218 301 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.218 301 G C 1.449 176.250 174.900 -0.166 0.000 1.154 301 G CA 0.678 45.689 45.100 -0.148 0.000 0.767 301 G HN 0.119 nan 8.290 nan 0.000 0.552 302 L N 0.317 121.418 121.223 -0.202 0.000 2.141 302 L HA -0.025 4.313 4.340 -0.004 0.000 0.209 302 L C 2.768 179.497 176.870 -0.236 0.000 1.094 302 L CA 0.182 54.907 54.840 -0.191 0.000 0.763 302 L CB -0.267 41.697 42.059 -0.157 0.000 0.908 302 L HN 0.140 nan 8.230 nan 0.000 0.437 303 I N -0.099 120.270 120.570 -0.334 0.000 2.142 303 I HA -0.286 3.882 4.170 -0.004 0.000 0.240 303 I C 2.597 178.622 176.117 -0.153 0.000 1.078 303 I CA 1.593 62.742 61.300 -0.252 0.000 1.343 303 I CB -1.099 36.717 38.000 -0.307 0.000 1.046 303 I HN 0.412 nan 8.210 nan 0.000 0.405 304 Q N 0.423 120.141 119.800 -0.137 0.000 2.096 304 Q HA -0.241 4.097 4.340 -0.004 0.000 0.204 304 Q C 2.485 178.406 176.000 -0.131 0.000 0.982 304 Q CA 2.348 58.089 55.803 -0.103 0.000 0.850 304 Q CB -0.568 28.122 28.738 -0.080 0.000 0.901 304 Q HN 0.602 nan 8.270 nan 0.000 0.422 305 R N 0.874 121.286 120.500 -0.147 0.000 2.139 305 R HA -0.095 4.242 4.340 -0.004 0.000 0.243 305 R C 1.984 178.158 176.300 -0.211 0.000 1.145 305 R CA 1.959 57.970 56.100 -0.149 0.000 0.976 305 R CB -1.092 29.128 30.300 -0.134 0.000 0.866 305 R HN 0.280 nan 8.270 nan 0.000 0.449 306 S N 0.057 115.568 115.700 -0.315 0.000 2.540 306 S HA 0.115 4.583 4.470 -0.004 0.000 0.218 306 S C 0.128 174.379 174.600 -0.580 0.000 0.977 306 S CA -0.075 57.785 58.200 -0.567 0.000 0.918 306 S CB 0.329 62.933 63.200 -0.993 0.000 0.806 306 S HN 0.667 nan 8.310 nan 0.000 0.496 307 N N 0.848 119.376 118.700 -0.286 0.000 2.754 307 N HA -0.161 4.577 4.740 -0.004 0.000 0.248 307 N C -0.829 174.684 175.510 0.005 0.000 1.093 307 N CA 0.712 53.683 53.050 -0.131 0.000 0.699 307 N CB -1.568 36.854 38.487 -0.108 0.000 1.016 307 N HN 0.594 nan 8.380 nan 0.000 0.552 308 Y N -0.513 119.754 120.300 -0.056 0.000 2.565 308 Y HA 0.497 5.044 4.550 -0.004 0.000 0.325 308 Y C 0.966 176.840 175.900 -0.044 0.000 1.221 308 Y CA -0.934 57.138 58.100 -0.048 0.000 1.316 308 Y CB 1.127 39.550 38.460 -0.063 0.000 1.404 308 Y HN -0.024 nan 8.280 nan 0.000 0.527 309 Q N 0.333 120.225 119.800 0.155 0.000 2.544 309 Q HA 0.371 4.709 4.340 -0.004 0.000 0.291 309 Q C -1.977 174.086 176.000 0.106 0.000 1.068 309 Q CA -0.836 55.002 55.803 0.059 0.000 0.785 309 Q CB 2.138 30.875 28.738 -0.002 0.000 1.481 309 Q HN 0.484 nan 8.270 nan 0.000 0.430 310 Y N -1.141 119.160 120.300 0.003 0.000 2.562 310 Y HA 0.893 5.440 4.550 -0.004 0.000 0.345 310 Y C -1.096 174.788 175.900 -0.027 0.000 1.045 310 Y CA -0.556 57.551 58.100 0.012 0.000 1.028 310 Y CB 1.521 40.051 38.460 0.117 0.000 1.297 310 Y HN 0.724 nan 8.280 nan 0.000 0.463 311 S N 1.351 117.072 115.700 0.036 0.000 2.656 311 S HA 0.771 5.239 4.470 -0.004 0.000 0.273 311 S C -1.846 172.631 174.600 -0.205 0.000 1.168 311 S CA -0.921 57.242 58.200 -0.061 0.000 0.817 311 S CB 1.514 64.715 63.200 0.002 0.000 1.146 311 S HN 0.561 nan 8.310 nan 0.000 0.475 312 F N 0.220 120.263 119.950 0.154 0.000 2.480 312 F HA 0.836 5.362 4.527 -0.002 0.000 0.329 312 F C 1.021 176.870 175.800 0.081 0.000 1.091 312 F CA 0.165 58.242 58.000 0.128 0.000 0.972 312 F CB 2.249 41.318 39.000 0.114 0.000 1.150 312 F HN 1.093 nan 8.300 nan 0.000 0.467 313 G N -0.192 108.739 108.800 0.219 0.000 2.975 313 G HA2 0.710 4.668 3.960 -0.004 0.000 0.291 313 G HA3 0.710 4.668 3.960 -0.004 0.000 0.291 313 G C -1.608 173.364 174.900 0.120 0.000 1.334 313 G CA -0.376 44.806 45.100 0.137 0.000 0.843 313 G HN 0.879 nan 8.290 nan 0.000 0.548 314 S N -2.116 113.631 115.700 0.080 0.000 2.600 314 S HA 0.962 5.430 4.470 -0.004 0.000 0.300 314 S C -0.027 174.603 174.600 0.049 0.000 1.087 314 S CA 0.437 58.675 58.200 0.063 0.000 0.965 314 S CB 1.345 64.575 63.200 0.049 0.000 1.089 314 S HN 1.479 nan 8.310 nan 0.000 0.496 315 E N 0.000 120.225 120.200 0.042 0.000 2.725 315 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 315 E CA 0.000 56.420 56.400 0.034 0.000 0.976 315 E CB 0.000 29.721 29.700 0.035 0.000 0.812 315 E HN 0.000 nan 8.360 nan 0.000 0.440